Does xtb-6.7.1 (win) have a limitation on the memory or atoms’ number?

[ErXiu-d]

Describe the bug

In the Windows environment, I ran xtb-6.7.1 from the command line to optimize a molecular system. However, it did not fully execute my command and exited directly without any error messages. My molecular system consists of three molecules, with a total of 355 atoms. I believe xtb is correctly installed, as it runs normally on smaller molecular systems.

To Reproduce
CMD:
xtb X1X1_R83_T.xyz --gfn 2 --ohess normal --chrg 0 --uhf 0 --molden > X1X1_R83_T.out
I have provided the xyz file (XR_T.txt) and the output file (XR_T_outFile.txt).

XR_T_inFile.txt

XR_T_outFile.txt

[foxtran]

Did you get any error messages in stderr?

I'm computing up to 2000 atoms and it works for me.

[ErXiu-d]

Did you get any error messages in stderr?

I'm computing up to 2000 atoms and it works for me.

I haven't seen any error messages or files. Based on my testing, it seems that the xtb (win) has a limit of 250 atoms (1 fragment). I'm not sure if this limitation can be overcome with certain settings. You can try the input file I provided. Feel free to reach out again for further discussion.

[foxtran]

Hmm... You can try to increase stack size by patching binary with the following command:

editbin.exe /STACK:64000000 xtb.exe

What is editbin?

[ErXiu-d]

Hmm... You can try to increase stack size by patching binary with the following command:

editbin.exe /STACK:64000000 xtb.exe

What is editbin?

Thank you very much for your reply.
xtb starts to compute normally.